ChemSpider 2D Image | Cyclooctadecanonaene | C18H18

Cyclooctadecanonaene

  • Molecular FormulaC18H18
  • Average mass234.335 Da
  • Monoisotopic mass234.140854 Da
  • ChemSpider ID120988
  • Double-bond stereo - Double-bond stereo


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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1E,3E,5Z,7E,9E,11Z,13E,15E,17Z)-1,3,5,7,9,11,13,15,17-Cyclooctadecanonaen [German] [ACD/IUPAC Name]
(1E,3E,5Z,7E,9E,11Z,13E,15E,17Z)-1,3,5,7,9,11,13,15,17-Cyclooctadecanonaene [ACD/IUPAC Name]
(1E,3E,5Z,7E,9E,11Z,13E,15E,17Z)-1,3,5,7,9,11,13,15,17-Cyclooctadécanonaène [French] [ACD/IUPAC Name]
[18]annulene
1,3,5,7,9,11,13,15,17-Cyclooctadecanonaene, (1E,3E,5Z,7E,9E,11Z,13E,15E,17Z)- [ACD/Index Name]
cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene
Cyclooctadecanonaene [Wiki]
(1,3,5,7,9,11,13,15,17)-Cyclooctadecanonaene
(18)-Annulene
(1E,3Z,5E,7E,9Z,11E,13E,15Z,17E)-cyclooctadeca-1,3,5,7,9,11,13,15,17-nonaene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:33852 [DBID]
CHEBI:37520 [DBID]
CHEBI:37521 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 522.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 76.6±0.8 kJ/mol
Flash Point: 278.7±9.5 °C
Index of Refraction: 1.436
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10681.31
ACD/KOC (pH 5.5): 26624.33
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10681.31
ACD/KOC (pH 7.4): 26624.33
Polar Surface Area: 0 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 268.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000335  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.00677
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11382 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-001  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  0.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1264
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4873
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3703
     BioHC Half-Life (days)     :   2.3457

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0447 Pa (0.000335 mm Hg)
  Log Koa (Koawin est  ): 6.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-005 
       Octanol/air (Koa) model:  4.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00242 
       Mackay model           :  0.00534 
       Octanol/air (Koa) model:  3.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 451.1290 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.071 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.415000 E-17 cm3/molecule-sec
      Half-Life =     0.336 Days (at 7E11 mol/cm3)
      Half-Life =      8.054 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.564E+005
      Log Koc:  5.409 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.627 (BCF = 4.233e+004)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      65.13  hours   (2.714 days)
    Half-Life from Model Lake :      838.8  hours   (34.95 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00841         0.531        1000       
   Water     2.09            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.02e+003 hr




                    

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